ACCESSION: MSBNK-BAFG-CSL23111016370
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Amitriptyline
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₀H₂₃N
CH$EXACT_MASS: 277.183
CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
CH$LINK: CAS 50-48-6
CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.708 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0udi-3940000000-37db8a04c27954b171dd
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  37.0073 6.2 27
  38.0152 4.7 20
  39.0232 31 135
  41.0386 3.5 15
  42.0339 5.3 23
  49.0071 5.7 24
  50.0152 31.7 138
  51.0232 70.7 308
  58.065 2.5 10
  61.0071 5.9 25
  62.0151 15.6 68
  63.0231 39.4 171
  65.0388 73.1 318
  74.015 14.1 61
  75.0229 13.5 58
  76.0302 12.1 52
  77.0387 72.1 314
  78.0461 14.3 62
  79.0545 2.4 10
  86.0152 6.1 26
  87.0226 9.4 41
  89.0385 42.5 185
  91.0541 34.8 151
  98.0148 7.7 33
  99.0226 3.5 15
  100.0303 2.7 11
  101.0391 5 21
  102.0461 34.6 150
  103.0539 2.4 10
  113.0385 9.3 40
  114.0457 2.6 11
  115.0543 95.8 417
  125.0388 5.5 23
  126.0461 35.2 153
  127.054 25.1 109
  128.0619 41 178
  137.0382 4 17
  138.0459 3.6 15
  139.0544 38.3 167
  149.0386 11.1 48
  150.0465 73.8 321
  151.0544 87.5 381
  152.0619 81.3 354
  155.0596 3.4 14
  161.0377 5.7 24
  162.0464 14.6 63
  163.0542 90.4 394
  164.0624 28.4 123
  165.0699 38.8 169
  174.0464 21 91
  175.0542 24.4 106
  176.0621 84 366
  177.0703 7.4 32
  178.0779 7.8 34
  179.0595 3.4 14
  186.0466 6.4 27
  187.0546 91.1 397
  188.0622 51.6 225
  189.0703 147.2 642
  190.0783 2.7 11
  198.0468 7.2 31
  199.0542 22.7 99
  200.0622 229 999
  201.0703 91 396
  202.078 89.1 388
  211.0539 8.2 35
  212.062 5 21
  213.0705 83.3 363
  214.0782 8.7 37
  215.0854 43 187
//